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[ CAS No. 20736-25-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 20736-25-8
Chemical Structure| 20736-25-8
Chemical Structure| 20736-25-8
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Product Details of [ 20736-25-8 ]

CAS No. :20736-25-8 MDL No. :MFCD00016572
Formula : C11H16O4 Boiling Point : -
Linear Structure Formula :- InChI Key :PHOPGVYKZWPIGA-UHFFFAOYSA-N
M.W : 212.24 Pubchem ID :529893
Synonyms :
Chemical Name :4-(3-Hydroxypropyl)-2,6-dimethoxyphenol

Calculated chemistry of [ 20736-25-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.19
TPSA : 58.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 1.57

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.98 mg/ml ; 0.00935 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 1.11 mg/ml ; 0.00521 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.401 mg/ml ; 0.00189 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 20736-25-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20736-25-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 20736-25-8 ]
  • Downstream synthetic route of [ 20736-25-8 ]

[ 20736-25-8 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 92409-34-2 ]
  • [ 6766-82-1 ]
  • [ 20736-25-8 ]
  • [ 90-05-1 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 8, p. 1895 - 1903
  • 2
  • [ 92409-34-2 ]
  • [ 7429-44-9 ]
  • [ 20736-25-8 ]
  • [ 90-05-1 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 8, p. 1895 - 1903
  • 3
  • [ 92409-34-2 ]
  • [ 6766-82-1 ]
  • [ 7429-44-9 ]
  • [ 20736-25-8 ]
  • [ 90-05-1 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 8, p. 1895 - 1903
  • 4
  • [ 92157-61-4 ]
  • [ 20736-25-8 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 57
  • 5
  • [ 14897-78-0 ]
  • [ 20736-25-8 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 57
  • 6
  • [ 530-59-6 ]
  • [ 20736-25-8 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 57
  • 7
  • [ 134-96-3 ]
  • [ 20736-25-8 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 57
  • 8
  • [ 88865-60-5 ]
  • [ 20736-25-8 ]
Reference: [1] Green Chemistry, 2016, vol. 18, # 8, p. 2399 - 2405
  • 9
  • [ 4206-58-0 ]
  • [ 20736-25-8 ]
  • [ 20675-96-1 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 1996, vol. 44, # 10, p. 2942 - 2943
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